ChemSpider 2D Image | Acarviosin | C14H25NO8

Acarviosin

  • Molecular FormulaC14H25NO8
  • Average mass335.350 Da
  • Monoisotopic mass335.158020 Da
  • ChemSpider ID2340579
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4,6-Didésoxy-4-{[(1R,4S,5R,6R)-4,5,6-trihydroxy-3-(hydroxyméthyl)-2-cyclohexén-1-yl]amino}-α-D-glucopyranoside de méthyle [French] [ACD/IUPAC Name]
Acarviosin [Wiki]
Methyl 4,6-dideoxy-4-{[(1R,4S,5R,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino}-α-D-glucopyranoside [ACD/IUPAC Name]
Methyl-4,6-didesoxy-4-{[(1R,4S,5R,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino}-α-D-glucopyranosid [German] [ACD/IUPAC Name]
α-D-Glucopyranoside, methyl 4,6-dideoxy-4-[[(1R,4S,5R,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]- [ACD/Index Name]
(-)-Acarviosine
141902-24-1 [RN]
Acarviosine
Methyl 4,6-dideoxy-4-(((1,4,6-5)-4,5,6-trihydroxy-3-hydroxymethyl-2-cyclohexen-1-yl)amino)glucopyranoside
α-D-Glucopyranoside, methyl 4,6-dideoxy-4-((4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl)amino)-, (1R-(1α,4α,5β,6α))-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 576.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.1±6.0 kJ/mol
Flash Point: 302.4±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 78.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.11
ACD/LogD (pH 5.5): -2.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.51
Polar Surface Area: 152 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 77.3±5.0 dyne/cm
Molar Volume: 225.4±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-015  (Modified Grain method)
    Subcooled liquid VP: 7.49E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.933E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.17  (KowWin est)
  Log Kaw used:  -18.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9994
   Biowin2 (Non-Linear Model)     :   0.3110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4250  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1644  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8859
   Biowin6 (MITI Non-Linear Model):   0.0913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4438
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.99E-011 Pa (7.49E-013 mm Hg)
  Log Koa (Koawin est  ): 14.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E+004 
       Octanol/air (Koa) model:  34.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.2247 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.779 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.086E+016  hours   (3.786E+015 days)
    Half-Life from Model Lake : 9.912E+017  hours   (4.13E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.58e-007       0.378        1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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